4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione

C33H32FN3O4 — CID 58389238

About 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione

4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione (PubChem CID 58389238) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione
• PubChem CID: 58389238
• Molecular Formula: C33H32FN3O4
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.24
• IUPAC Name: 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C33H32FN3O4/c1-22-5-14-28(29(38)19-22)37-32(39)27-3-2-4-30(31(27)33(37)40)41-21-24-8-6-23(7-9-24)20-35-15-17-36(18-16-35)26-12-10-25(34)11-13-26/h2-4,6-13,28H,1,5,14-21H2
• InChIKey: OYIUOSGYHQTJCC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione?

The IUPAC name of 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione (CID 58389238) is 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione?

The canonical SMILES for 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)C1.

What is the InChIKey of 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione?

The InChIKey is OYIUOSGYHQTJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-22-5-14-28(29(38)19-22)37-32(39)27-3-2-4-30(31(27)33(37)40)41-21-24-8-6-23(7-9-24)20-35-15-17-36(18-16-35)26-12-10-25(34)11-13-26/h2-4,6-13,28H,1,5,14-21H2.

What are the key properties of 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione?

4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione has a molecular weight of 553.63 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 58389238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).